You cannot select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
124 lines
3.4 KiB
C++
124 lines
3.4 KiB
C++
/*=========================================================================
|
|
|
|
Program: Visualization Toolkit
|
|
Module: vtkAbstractElectronicData.h
|
|
|
|
Copyright (c) Ken Martin, Will Schroeder, Bill Lorensen
|
|
All rights reserved.
|
|
See Copyright.txt or http://www.kitware.com/Copyright.htm for details.
|
|
|
|
This software is distributed WITHOUT ANY WARRANTY; without even
|
|
the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR
|
|
PURPOSE. See the above copyright notice for more information.
|
|
|
|
=========================================================================*/
|
|
/**
|
|
* @class vtkAbstractElectronicData
|
|
* @brief Provides access to and storage of
|
|
* chemical electronic data
|
|
*
|
|
*/
|
|
|
|
#ifndef vtkAbstractElectronicData_h
|
|
#define vtkAbstractElectronicData_h
|
|
|
|
#include "vtkCommonDataModelModule.h" // For export macro
|
|
#include "vtkDataObject.h"
|
|
|
|
class vtkImageData;
|
|
|
|
class VTKCOMMONDATAMODEL_EXPORT vtkAbstractElectronicData : public vtkDataObject
|
|
{
|
|
public:
|
|
vtkTypeMacro(vtkAbstractElectronicData,vtkDataObject);
|
|
void PrintSelf(ostream& os, vtkIndent indent) VTK_OVERRIDE;
|
|
|
|
/**
|
|
* Returns the number of molecular orbitals available.
|
|
*/
|
|
virtual vtkIdType GetNumberOfMOs() = 0;
|
|
|
|
/**
|
|
* Returns the number of electrons in the molecule.
|
|
*/
|
|
virtual vtkIdType GetNumberOfElectrons() = 0;
|
|
|
|
/**
|
|
* Returns the vtkImageData for the requested molecular orbital.
|
|
*/
|
|
virtual vtkImageData * GetMO(vtkIdType orbitalNumber) = 0;
|
|
|
|
/**
|
|
* Returns vtkImageData for the molecule's electron density. The data
|
|
* will be calculated when first requested, and cached for later requests.
|
|
*/
|
|
virtual vtkImageData * GetElectronDensity() = 0;
|
|
|
|
/**
|
|
* Returns vtkImageData for the Highest Occupied Molecular Orbital.
|
|
*/
|
|
vtkImageData * GetHOMO() {return this->GetMO(this->GetHOMOOrbitalNumber());}
|
|
|
|
/**
|
|
* Returns vtkImageData for the Lowest Unoccupied Molecular Orbital.
|
|
*/
|
|
vtkImageData * GetLUMO() {return this->GetMO(this->GetLUMOOrbitalNumber());}
|
|
|
|
// Descripition:
|
|
// Returns the orbital number of the Highest Occupied Molecular Orbital.
|
|
vtkIdType GetHOMOOrbitalNumber()
|
|
{
|
|
return static_cast<vtkIdType>((this->GetNumberOfElectrons() / 2 ) - 1);
|
|
}
|
|
|
|
// Descripition:
|
|
// Returns the orbital number of the Lowest Unoccupied Molecular Orbital.
|
|
vtkIdType GetLUMOOrbitalNumber()
|
|
{
|
|
return static_cast<vtkIdType>( this->GetNumberOfElectrons() / 2 );
|
|
}
|
|
|
|
/**
|
|
* Returns true if the given orbital number is the Highest Occupied
|
|
* Molecular Orbital, false otherwise.
|
|
*/
|
|
bool IsHOMO(vtkIdType orbitalNumber)
|
|
{
|
|
return (orbitalNumber == this->GetHOMOOrbitalNumber());
|
|
}
|
|
|
|
/**
|
|
* Returns true if the given orbital number is the Lowest Unoccupied
|
|
* Molecular Orbital, false otherwise.
|
|
*/
|
|
bool IsLUMO(vtkIdType orbitalNumber)
|
|
{
|
|
return (orbitalNumber == this->GetLUMOOrbitalNumber());
|
|
}
|
|
|
|
/**
|
|
* Deep copies the data object into this.
|
|
*/
|
|
void DeepCopy(vtkDataObject *obj) VTK_OVERRIDE;
|
|
|
|
//@{
|
|
/**
|
|
* Get the padding between the molecule and the cube boundaries. This is
|
|
* used to determine the dataset's bounds.
|
|
*/
|
|
vtkGetMacro(Padding, double);
|
|
//@}
|
|
|
|
protected:
|
|
vtkAbstractElectronicData();
|
|
~vtkAbstractElectronicData() VTK_OVERRIDE;
|
|
|
|
double Padding;
|
|
|
|
private:
|
|
vtkAbstractElectronicData(const vtkAbstractElectronicData&) VTK_DELETE_FUNCTION;
|
|
void operator=(const vtkAbstractElectronicData&) VTK_DELETE_FUNCTION;
|
|
};
|
|
|
|
#endif
|